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Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations

The Journal of chemical physics, 2008-07, Vol.129 (1), p.014103-014103-13

2008

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N‐Heterocyclic Carbene Self‐assembled Monolayers on Copper and Gold: Dramatic Effect of Wingtip Groups on Binding, Orientation and Assembly

Chemphyschem, 2017-12, Vol.18 (24), p.3536-3539

2017

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Simple direct formation of self-assembled N-heterocyclic carbene monolayers on gold and their application in biosensing

Nature communications, 2016-09, Vol.7 (1), p.12654-12654, Article 12654

2016

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Photo- and Thermal-Induced Multistructural Transformation of 2‑Phenylazolyl Chelate Boron Compounds

Journal of the American Chemical Society, 2013-03, Vol.135 (9), p.3407-3410

2013

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Free-Energy Landscapes of Ion Movement through a G-Quadruplex DNA Channel

Angewandte Chemie (International ed.), 2012-03, Vol.51 (12), p.2850-2854

International ed. in English, 2012

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Competition between Orbitals and Stress in Mechanochemistry

Angewandte Chemie (International ed.), 2010-10, Vol.49 (41), p.7452-7455

2010

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Molecular Mechanisms for the Functionality of Lubricant Additives

Science (American Association for the Advancement of Science), 2005-03, Vol.307 (5715), p.1612-1615

2005

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Tuning the mesomorphic properties of phenoxy-terminated smectic liquid crystals: the effect of fluoro substitution

Soft matter, 2015-05, Vol.11 (19), p.3860-3868

2015

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In Situ Formation of Nano Ni–Co Oxyhydroxide Enables Water Oxidation Electrocatalysts Durable at High Current Densities

Advanced materials (Weinheim), 2021-11, Vol.33 (45), p.e2103812-n/a

2021

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Computational Investigation of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes

Journal of physical chemistry. C, 2018-11, Vol.122 (45), p.25785-25795

2018

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Molecular structure and interactions of water intercalated in nickel hydroxide

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (16), p.11444-11453

2018

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Ultra stable self-assembled monolayers of N-heterocyclic carbenes on gold

Nature chemistry, 2014-05, Vol.6 (5), p.409

2014

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Exciting clusters, what does off-resonance actually mean?

Nanoscale, 2021-01, Vol.13 (1), p.242-252

2021

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Exact exchange with non-orthogonal generalized Wannier functions

The Journal of chemical physics, 2017-03, Vol.146 (10), p.104108-104108

2017

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Quantum Chemical Modeling of Oxygen Evolution Reaction Pathways Mediated by Metal (Oxy)hydroxide Complexes

Journal of physical chemistry. C, 2021-01, Vol.125 (2), p.1345-1354

2021

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Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.1963-1974

2017

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Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene

The Journal of chemical physics, 2012-01, Vol.136 (4), p.044102-044102-11

2012

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Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

Nanotechnology, 2018-01, Vol.29 (2), p.025708-025708

2018

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Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales

Journal of the mechanics and physics of solids, 2009-02, Vol.57 (2), p.287-304

2009

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High pressure chemistry of thioaldehydes: A first-principles molecular dynamics study

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194506-194506

2016

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Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C–C Bond Formation and C–H Bond Insertion

Journal of the American Chemical Society, 2012-07, Vol.134 (26), p.11026-11034

2012

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Pseudodiagonalization‐based wavefunction optimization with contracted planewave basis functions

Journal of computational chemistry, 2020-01, Vol.41 (3), p.184-193

2020

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Density functional theory study of methoxide promoted and Zn(II)-complexed methoxide promoted cleavages of aryl- and alkyl acetates in methanol. Transition from concerted to stepwise processes as a function of leaving group ability

Journal of physical organic chemistry, 2014-05, Vol.27 (5), p.419-429

2014

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Chemical response of thioaldehydes to compression between magnesium oxide surfaces: A first-principles molecular dynamics study

Surface science, 2019-09, Vol.687, p.7-16

2019

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Direct inversion of the iterative subspace with contracted planewave basis functions

Journal of computational chemistry, 2018-09, Vol.39 (23), p.1890-1901

2018

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Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations

N‐Heterocyclic Carbene Self‐assembled Monolayers on Copper and Gold: Dramatic Effect of Wingtip Groups on Binding, Orientation and Assembly

Simple direct formation of self-assembled N-heterocyclic carbene monolayers on gold and their application in biosensing

Photo- and Thermal-Induced Multistructural Transformation of 2‑Phenylazolyl Chelate Boron Compounds

Free-Energy Landscapes of Ion Movement through a G-Quadruplex DNA Channel

Competition between Orbitals and Stress in Mechanochemistry

Molecular Mechanisms for the Functionality of Lubricant Additives

Tuning the mesomorphic properties of phenoxy-terminated smectic liquid crystals: the effect of fluoro substitution

In Situ Formation of Nano Ni–Co Oxyhydroxide Enables Water Oxidation Electrocatalysts Durable at High Current Densities

Computational Investigation of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes

Molecular structure and interactions of water intercalated in nickel hydroxide

Ultra stable self-assembled monolayers of N-heterocyclic carbenes on gold

Exciting clusters, what does off-resonance actually mean?

Exact exchange with non-orthogonal generalized Wannier functions

Quantum Chemical Modeling of Oxygen Evolution Reaction Pathways Mediated by Metal (Oxy)hydroxide Complexes

Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures

Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales

High pressure chemistry of thioaldehydes: A first-principles molecular dynamics study

Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C–C Bond Formation and C–H Bond Insertion

Pseudodiagonalization‐based wavefunction optimization with contracted planewave basis functions

Density functional theory study of methoxide promoted and Zn(II)-complexed methoxide promoted cleavages of aryl- and alkyl acetates in methanol. Transition from concerted to stepwise processes as a function of leaving group ability

Chemical response of thioaldehydes to compression between magnesium oxide surfaces: A first-principles molecular dynamics study

Direct inversion of the iterative subspace with contracted planewave basis functions

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